ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate

C27H28Cl2O3 — CID 87382209

IUPACethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)c(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C27H28Cl2O3/c1-2-32-25(31)6-3-16-10-22(28)26(23(29)11-16)20-4-5-24(30)21(12-20)27-13-17-7-18(14-27)9-19(8-17)15-27/h3-6,10-12,17-19,30H,2,7-9,13-15H2,1H3/b6-3+
InChIKeyLZIAFOZXIBUPMB-ZZXKWVIFSA-N
MW471.42 g/mol
LogP7.41
Rot. Bonds5

About ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate

ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate (PubChem CID 87382209) has the molecular formula C27H28Cl2O3 and a molecular weight of 471.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate
PubChem CID87382209
Molecular FormulaC27H28Cl2O3
Molecular Weight471.42 g/mol
Exact Mass470.14
IUPAC Nameethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)c(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIInChI=1S/C27H28Cl2O3/c1-2-32-25(31)6-3-16-10-22(28)26(23(29)11-16)20-4-5-24(30)21(12-20)27-13-17-7-18(14-27)9-19(8-17)15-27/h3-6,10-12,17-19,30H,2,7-9,13-15H2,1H3/b6-3+
InChIKeyLZIAFOZXIBUPMB-ZZXKWVIFSA-N
XLogP7.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
ethyl 3-[5-[3-(1-adamantyl)-4-hydroxyphenyl]-2-chlorophenyl]prop-2-enoate
CID 90798682
2-(1-adamantyl)-4-[3-chloro-5-[(E)-prop-1-enyl]-2-pyridinyl]phenol
CID 136503999
ethyl 3-[2-[5-(1-adamantyl)-4-hydroxy-2-methoxyphenyl]pyrimidin-5-yl]prop-2-enoate
CID 137037476
3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 90946830
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate
CID 54719348
methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate
CID 11463895
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
CID 77277185
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
CID 77277166
ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
CID 22134803
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate
CID 54719343
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate (CID 87382209) is ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)c(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate?
The InChIKey is LZIAFOZXIBUPMB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H28Cl2O3/c1-2-32-25(31)6-3-16-10-22(28)26(23(29)11-16)20-4-5-24(30)21(12-20)27-13-17-7-18(14-27)9-19(8-17)15-27/h3-6,10-12,17-19,30H,2,7-9,13-15H2,1H3/b6-3+.
What are the key properties of ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate?
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate has a molecular weight of 471.42 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3,5-dichlorophenyl]prop-2-enoate is sourced from PubChem (CID 87382209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).